3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-6-ethoxy-5-hydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase编号: 305678
• 分子式: C32H54O4
• 平均质量: 502.76876
• 单一同位素质量: 502.40221021
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@H](C(C)(C)OCC)O)C)C)C2)C(=C)C)CCC(=O)O
• Canonical SMILES: CCOC([C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(=C)C)C)C)O)(C)C
• InChI: InChI=1S/C32H54O4/c1-9-36-28(5,6)26(33)13-10-22(4)24-14-16-30(8)25-12-11-23(21(2)3)31(17-15-27(34)35)20-32(25,31)19-18-29(24,30)7/h22-26,33H,2,9-20H2,1,3-8H3,(H,34,35)/t22-,23+,24-,25+,26-,29-,30+,31-,32+/m1/s1
• InChIKey: IQQNSSDUFPOQHU-ILEFKJLGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-6-ethoxy-5-hydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC传统名: 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-6-ethoxy-5-hydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• 别名: BBP02252

理论计算性质

• Acid pKa: 4.872718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.859609
• LogD (pH = 7.4): 4.0909534
• Log P: 6.578329
• 摩尔折射率: 145.7361 cm^3
• 极化性: 58.332714 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder